Natural Product: NPC145755

Natural Product ID:  NPC145755
Common Name:   Montiporyne C
IUPAC Name:   (3E)-heptadeca-3,16-dien-5,7-diyn-2-one
Synonyms:   montiporyne C
Molecular Formula:   C17H22O
Standard InCHIKey:  BYMYEOMWXBDPSN-FOCLMDBBSA-N
Standard InCHI:  InChI=1S/C17H22O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18/h3,15-16H,1,4-10H2,2H3/b16-15+
Canonical SMILES:  CC(=O)/C=C/C#CC#CCCCCCCCC=C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO33414 montipora sp. Species Acroporidae Eukaryota PMID[11087594]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens ED50 > 50 ug/ml 15730238
NPT147 Cell Line SK-MEL-2 Homo sapiens ED50 = 1.5 ug/ml PubChem BioAssay data set
NPT146 Cell Line SK-OV-3 Homo sapiens ED50 = 2.5 ug/ml PubChem BioAssay data set
NPT574 Cell Line XF498 Homo sapiens ED50 = 3.2 ug/ml 19581457
NPT148 Cell Line HCT-15 Homo sapiens ED50 = 5.2 ug/ml 10386923

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC145755 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC267514
0.9268 High Similarity NPC7754
0.9268 High Similarity NPC270170
0.8889 High Similarity NPC471958
0.878 High Similarity NPC217923
0.8511 High Similarity NPC474391
0.8444 Intermediate Similarity NPC474362
0.8444 Intermediate Similarity NPC474202
0.7778 Intermediate Similarity NPC298710
0.7778 Intermediate Similarity NPC67920
0.7778 Intermediate Similarity NPC287397
0.7692 Intermediate Similarity NPC471239
0.7556 Intermediate Similarity NPC33489
0.75 Intermediate Similarity NPC100380
0.7292 Intermediate Similarity NPC191337
0.7273 Intermediate Similarity NPC92863
0.7273 Intermediate Similarity NPC155880
0.7255 Intermediate Similarity NPC477458
0.7234 Intermediate Similarity NPC216921
0.7234 Intermediate Similarity NPC301972
0.7222 Intermediate Similarity NPC473733
0.72 Intermediate Similarity NPC145311
0.717 Intermediate Similarity NPC300121
0.7143 Intermediate Similarity NPC8610
0.7143 Intermediate Similarity NPC62779
0.7143 Intermediate Similarity NPC55063
0.7143 Intermediate Similarity NPC262558
0.7143 Intermediate Similarity NPC19834
0.7111 Intermediate Similarity NPC33761
0.7083 Intermediate Similarity NPC477686
0.7083 Intermediate Similarity NPC108195
0.7059 Intermediate Similarity NPC15325
0.7021 Intermediate Similarity NPC208936
0.7021 Intermediate Similarity NPC149668
0.7018 Intermediate Similarity NPC235242
0.7 Intermediate Similarity NPC324812
0.6981 Remote Similarity NPC284224
0.6977 Remote Similarity NPC182392
0.6957 Remote Similarity NPC113082
0.6939 Remote Similarity NPC269074
0.6897 Remote Similarity NPC168407
0.6889 Remote Similarity NPC180840
0.6863 Remote Similarity NPC248884
0.6863 Remote Similarity NPC85079
0.6863 Remote Similarity NPC31194
0.6852 Remote Similarity NPC48058
0.6786 Remote Similarity NPC193975
0.6744 Remote Similarity NPC12889
0.6735 Remote Similarity NPC25771
0.6735 Remote Similarity NPC101616
0.6731 Remote Similarity NPC72699
0.6731 Remote Similarity NPC20934
0.6731 Remote Similarity NPC474642
0.6731 Remote Similarity NPC118788
0.6731 Remote Similarity NPC249670
0.6731 Remote Similarity NPC288381
0.6731 Remote Similarity NPC473913
0.6667 Remote Similarity NPC295777
0.6667 Remote Similarity NPC69898
0.6667 Remote Similarity NPC185839
0.6667 Remote Similarity NPC24833
0.6667 Remote Similarity NPC151719
0.6667 Remote Similarity NPC60772
0.6667 Remote Similarity NPC14002
0.6667 Remote Similarity NPC296311
0.6667 Remote Similarity NPC61177
0.6667 Remote Similarity NPC279300
0.6667 Remote Similarity NPC196831
0.6667 Remote Similarity NPC220061
0.6607 Remote Similarity NPC325977
0.6604 Remote Similarity NPC151782
0.6604 Remote Similarity NPC234829
0.66 Remote Similarity NPC239754
0.66 Remote Similarity NPC276825
0.6596 Remote Similarity NPC27444
0.6596 Remote Similarity NPC18205
0.6596 Remote Similarity NPC329762
0.6596 Remote Similarity NPC103236
0.6596 Remote Similarity NPC111474
0.6596 Remote Similarity NPC12319
0.6596 Remote Similarity NPC323278
0.6591 Remote Similarity NPC269641
0.6552 Remote Similarity NPC274927
0.6552 Remote Similarity NPC106851
0.6545 Remote Similarity NPC322461
0.6545 Remote Similarity NPC5626
0.6545 Remote Similarity NPC269615
0.6538 Remote Similarity NPC302310
0.6538 Remote Similarity NPC125122
0.6538 Remote Similarity NPC153538
0.6538 Remote Similarity NPC471275
0.6538 Remote Similarity NPC471280
0.6538 Remote Similarity NPC471276
0.6531 Remote Similarity NPC292463
0.6512 Remote Similarity NPC266979
0.6491 Remote Similarity NPC471277
0.6491 Remote Similarity NPC281230
0.6491 Remote Similarity NPC471279
0.6491 Remote Similarity NPC192843
0.6481 Remote Similarity NPC473705
0.6471 Remote Similarity NPC471752
0.6471 Remote Similarity NPC180575
0.6471 Remote Similarity NPC124183
0.6471 Remote Similarity NPC44363
0.6471 Remote Similarity NPC110234
0.6471 Remote Similarity NPC35141
0.6471 Remote Similarity NPC163751
0.6444 Remote Similarity NPC75204
0.6444 Remote Similarity NPC38497
0.6441 Remote Similarity NPC229252
0.6441 Remote Similarity NPC251042
0.6441 Remote Similarity NPC174447
0.6441 Remote Similarity NPC122521
0.6441 Remote Similarity NPC143857
0.6429 Remote Similarity NPC474672
0.6429 Remote Similarity NPC477984
0.6429 Remote Similarity NPC474513
0.6429 Remote Similarity NPC146551
0.6429 Remote Similarity NPC470963
0.6415 Remote Similarity NPC176819
0.6415 Remote Similarity NPC228776
0.6415 Remote Similarity NPC477727
0.6415 Remote Similarity NPC32351
0.6415 Remote Similarity NPC163984
0.6415 Remote Similarity NPC199286
0.6415 Remote Similarity NPC58970
0.6415 Remote Similarity NPC471281
0.64 Remote Similarity NPC471753
0.6364 Remote Similarity NPC23117
0.6364 Remote Similarity NPC37644
0.6349 Remote Similarity NPC225272
0.6333 Remote Similarity NPC40082
0.6327 Remote Similarity NPC304151
0.6316 Remote Similarity NPC311648
0.6316 Remote Similarity NPC179764
0.6316 Remote Similarity NPC187777
0.6316 Remote Similarity NPC470964
0.6304 Remote Similarity NPC216416
0.6296 Remote Similarity NPC170776
0.6296 Remote Similarity NPC76198
0.6296 Remote Similarity NPC9273
0.6296 Remote Similarity NPC471959
0.6296 Remote Similarity NPC93639
0.6296 Remote Similarity NPC329608
0.6296 Remote Similarity NPC165447
0.6296 Remote Similarity NPC294278
0.6296 Remote Similarity NPC256656
0.6296 Remote Similarity NPC55383
0.6296 Remote Similarity NPC89824
0.6296 Remote Similarity NPC477723
0.6296 Remote Similarity NPC475477
0.6296 Remote Similarity NPC197272
0.6296 Remote Similarity NPC224148
0.6275 Remote Similarity NPC166788
0.6271 Remote Similarity NPC474267
0.6271 Remote Similarity NPC473652
0.6271 Remote Similarity NPC329424
0.625 Remote Similarity NPC256209
0.625 Remote Similarity NPC49059
0.6226 Remote Similarity NPC207815
0.6222 Remote Similarity NPC72258
0.6207 Remote Similarity NPC208749
0.6207 Remote Similarity NPC594
0.6207 Remote Similarity NPC212730
0.6207 Remote Similarity NPC48968
0.6207 Remote Similarity NPC265551
0.6207 Remote Similarity NPC321568
0.6207 Remote Similarity NPC281986
0.6207 Remote Similarity NPC22019
0.619 Remote Similarity NPC155900
0.619 Remote Similarity NPC34671
0.6182 Remote Similarity NPC142092
0.6182 Remote Similarity NPC471751
0.6182 Remote Similarity NPC106531
0.617 Remote Similarity NPC130923
0.6167 Remote Similarity NPC471278
0.6167 Remote Similarity NPC25853
0.6154 Remote Similarity NPC157096
0.614 Remote Similarity NPC274290
0.614 Remote Similarity NPC473863
0.614 Remote Similarity NPC474644
0.614 Remote Similarity NPC152668
0.614 Remote Similarity NPC317899
0.614 Remote Similarity NPC275472
0.614 Remote Similarity NPC54766
0.614 Remote Similarity NPC45626
0.6136 Remote Similarity NPC304788
0.6111 Remote Similarity NPC224227
0.6111 Remote Similarity NPC301482
0.6111 Remote Similarity NPC473487
0.6111 Remote Similarity NPC225974
0.6111 Remote Similarity NPC59051
0.6102 Remote Similarity NPC94991
0.6102 Remote Similarity NPC469373
0.6102 Remote Similarity NPC30215
0.6102 Remote Similarity NPC266295
0.6102 Remote Similarity NPC311852
0.6102 Remote Similarity NPC329819
0.6094 Remote Similarity NPC473752
0.6087 Remote Similarity NPC213767

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC145755 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6739 Remote Similarity NPD5783 Phase 3
0.6429 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6 Remote Similarity NPD29 Approved
0.6 Remote Similarity NPD28 Approved
0.5962 Remote Similarity NPD3174 Discontinued
0.5962 Remote Similarity NPD39 Approved
0.5938 Remote Similarity NPD6108 Clinical (unspecified phase)
0.5926 Remote Similarity NPD4220 Pre-registration
0.5846 Remote Similarity NPD3709 Clinical (unspecified phase)
0.5789 Remote Similarity NPD3172 Approved
0.5714 Remote Similarity NPD2664 Clinical (unspecified phase)
0.569 Remote Similarity NPD3196 Approved
0.569 Remote Similarity NPD3194 Approved
0.569 Remote Similarity NPD4266 Approved
0.569 Remote Similarity NPD3195 Phase 2
0.566 Remote Similarity NPD4222 Approved
0.5636 Remote Similarity NPD3173 Approved

Structure

External Identifiers

PubChem CID   10633944
ChEMBL   CHEMBL488409
ZINC  

Physicochemical Properties

Molecular Weight:  242.17
ALogP:  0.8735
MLogP:  3.22
XLogP:  6.069
# Rotatable Bonds:  9
Polar Surface Area:  17.07
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  18

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs